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First-principles study of hydrogen diffusion in alpha-Al2O3 and liquid alumina
KTH, Tidigare Institutioner, Fysik.ORCID-id: 0000-0001-7531-3210
KTH, Tidigare Institutioner, Fysik.ORCID-id: 0000-0002-2076-5911
KTH, Tidigare Institutioner, Materialvetenskap.
KTH, Tidigare Institutioner, Materialvetenskap.
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2004 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, nr 2Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We have studied the energetics and mobility of neutral hydrogen in alumina Al2O3 using ab initio density-functional calculations. The mobility of hydrogen was studied in corundum (alpha-Al2O3) as well as in liquid alumina. Using both static as well as molecular-dynamics calculations, and applying classical transition state theory, we derive the temperature-dependent diffusivity of hydrogen in alpha-Al2O3 as D(T)=(21.7x10(-8) m(2)/s)exp(-1.24 eV/kT). The corresponding diffusivity of hydrogen in liquid/amorphous alumina, derived directly from ab initio molecular dynamics calculations, is D(T)=(8.71x10(-7) m(2)/s)exp(-0.91 eV/kT). The computed diffusivity compares very well to experimental data. We conclude that diffusion of neutral hydrogen through the bulk of alumina is a good approximation of the mechanism for hydrogen mobility in corrosion scales. The representation of grain-boundary structures by amorphous alumina is, probably, realistic at higher temperatures.

Ort, förlag, år, upplaga, sidor
2004. Vol. 69, nr 2
Nyckelord [en]
molecular-dynamics simulation, total-energy calculations, wave basis-set, cvd kappa-al2o3, transition, transformation, crystals, surface, metals, al2o3
Nationell ämneskategori
Den kondenserade materiens fysik
Identifikatorer
URN: urn:nbn:se:kth:diva-23172DOI: 10.1103/PhysRevB.69.024302ISI: 000188947300039OAI: oai:DiVA.org:kth-23172DiVA, id: diva2:341870
Anmärkning
QC 20100525 QC 20111031Tillgänglig från: 2010-08-10 Skapad: 2010-08-10 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Belonoshko, Anatoly B.Rosengren, AndersLeygraf, Christofer

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Belonoshko, Anatoly B.Rosengren, AndersDong, QianHultquist, GunnarLeygraf, Christofer
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